Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were calculated. Based on previous researches, it is understood that the adsorption of dipeptides on the aforementioned moieties has a chemical nature. The protonation of configuration leads to an increase in the amount of energy of adsorption on the surface of metal among the inhibitors. Theoretically speaking, it is more likely for peptides to adsorb on the surface of iron, and this fact reveals that these moieties are highly effective in terms of inhibitive applications. According to the obtained findings, small peptides can be used as favorable “green” corrosion inhibitors.
The new Schiff base, namely (2-Amino-phenylimino)-acetic acid (L) was prepared
from condensation of glyoxylic acid with o-phenylene diamine. The structure (L) was
characterized by, IR,
1
H,
13
C-NMR and CHN analysis. Metal complexes of the ligand (L)
were synthesized and their structures were characterized by Atomic absorption, IR and UV-Visible spectra, molar conductivity, magnetic moment and molar ratio determination (Co
+2
,
Cd
+2
) complexes. All complexes showed octahedral geometries.
Clean water supply is one of the major factors contributing significantly to society’s socio-economic transformation by improving living standards, health, and increasing productivity. It is imperative to plan and construct appropriate water supply systems in modern society, which supply various segments of society with safe drinking water according to their requirements to ensure adequate and quality water supply. In the current study, here was an attempt to develop a model for geographic information systems to manage the assets of the water distribution networks in the Karrada region and to evaluate the network geometrically, and from the results of the engineering analysis of the
A new heterocyclic Schiff bases ligand (HL) derived from condensation of 2-Amino-4-methylbenzothiazole with 4-Diethylaminosalicylaldehyde have been synthesized and characterized by (FTIR & UV.Vis) spectroscopies, (1H & 13C)NMR spectra, mass spectrum, elemental microanalysis (C,H,N,S). Metal complexes with Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) ions have been also synthesized and characterized by (FTIR & UV.Vis) spectroscopies, flame atomic absorption, molar conductivity measurements and magnetic susceptibility. These studies indicate that the mole ratio (L:M) is (2:1) for Co(II) complex and (1:1) for other complexes. The spectral results indicate that the ligand coordinates with met
... Show MoreThe purpose of this work is to concurrently estimate the UVvisible spectra of binary combinations of piroxicam and mefenamic acid using the chemometric approach. To create the model, spectral data from 73 samples (with wavelengths between 200 and 400 nm) were employed. A two-layer artificial neural network model was created, with two neurons in the output layer and fourteen neurons in the hidden layer. The model was trained to simulate the concentrations and spectra of piroxicam and mefenamic acid. For piroxicam and mefenamic acid, respectively, the Levenberg-Marquardt algorithm with feed-forward back-propagation learning produced root mean square errors of prediction of 0.1679 μg/mL and 0.1154 μg/mL, with coefficients of determination of
... Show MoreMen with castration-resistant prostate cancer (CRPC) face poor prognosis and increased risk of treatment-incurred adverse effects resulting in one of the highest mortalities among patient population globally. Immune cells act as double-edged sword depending on the tumor microenvironment, which leads to increased infiltration of pro-tumor (M2) macrophages. Development of new immunomodulatory therapeutic agents capable of targeting the tumor microenvironment, and hence orchestrating the differentiation of pro-tumor M2 macrophages to anti-tumor M1, would substantially improve treatment outcomes of CRPC patients. We report, herein, Mangiferin functionalized gold nanoparticles (MGF-AuNPs) and its
Poly aniline-formaldehyde/chitosan composite (PAFC) was prepared by the in situ polymerization method. It was characterized by FTIR spectroscopy in addition to SEM, EDS and TGA techniques. The adsorption kinetics of malachite green dye (MG) on (PAFC) were studied for various initial concentrations (20, 30 and 40) mg/L at three temperatures (308, 313 and 318) K. The influence factors of adsorption; adsorbent dose, contact time, initial concentration and temperature were investigated. The kinetic studies confirmed that adsorption of MG obeyed the pseudo-second-order model and the adsorption can be controlled through external mass transfer followed by intraparticle diffusion mass transfer. A study of th